MMsINC Database Search


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MMsINC code: MMs03412612

Type: Ionized
Formula: C₁₀H₅N₂O₅-

SMILES:

O=C([O-])c1cc2c([n+]([O-])ccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C10H6N2O5/c13-10(14)6-1-2-8-7(5-6)9(12(16)17)3-4-11(8)15/h1-5H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2177 kcal/mol

Physical Properties
Molecular Weight: 233.159 g/mol	logS: -3.32679	SlogP: -0.2551	Reactive groups: 0

Topological Properties
Globularity: 0.0174163	Sterimol/B1: 2.81363	Sterimol/B2: 2.8901	Sterimol/B3: 3.60179
Sterimol/B4: 6.07869	Sterimol/L: 11.5357

Surface and Volume Properties
Accessible surface: 385.152	Positive charged surface: 114.703	Negative charged surface: 265.881	Volume: 184.375
Hydrophobic surface: 180.507	Hydrophilic surface: 204.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03412611
PUBCHEM-ZINC05844314